[1-[3-cyanopropyl(piperidin-4-yl)carbamoyl]cyclohexyl] morpholine-4-carboxylate

C21H34N4O4 — CID 90924813

IUPAC[1-[3-cyanopropyl(piperidin-4-yl)carbamoyl]cyclohexyl] morpholine-4-carboxylate
SMILESN#CCCCN(C(=O)C1(OC(=O)N2CCOCC2)CCCCC1)C1CCNCC1
InChIInChI=1S/C21H34N4O4/c22-10-4-5-13-25(18-6-11-23-12-7-18)19(26)21(8-2-1-3-9-21)29-20(27)24-14-16-28-17-15-24/h18,23H,1-9,11-17H2
InChIKeyDMUZFIHXZNKXQH-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.04
Rot. Bonds6

About [1-[3-cyanopropyl(piperidin-4-yl)carbamoyl]cyclohexyl] morpholine-4-carboxylate

[1-[3-cyanopropyl(piperidin-4-yl)carbamoyl]cyclohexyl] morpholine-4-carboxylate (PubChem CID 90924813) has the molecular formula C21H34N4O4 and a molecular weight of 406.53 g/mol. Its IUPAC name is [1-[3-cyanopropyl(piperidin-4-yl)carbamoyl]cyclohexyl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[1-[3-cyanopropyl(piperidin-4-yl)carbamoyl]cyclohexyl] morpholine-4-carboxylate
PubChem CID90924813
Molecular FormulaC21H34N4O4
Molecular Weight406.53 g/mol
Exact Mass406.26
IUPAC Name[1-[3-cyanopropyl(piperidin-4-yl)carbamoyl]cyclohexyl] morpholine-4-carboxylate
SMILESN#CCCCN(C(=O)C1(OC(=O)N2CCOCC2)CCCCC1)C1CCNCC1
InChIInChI=1S/C21H34N4O4/c22-10-4-5-13-25(18-6-11-23-12-7-18)19(26)21(8-2-1-3-9-21)29-20(27)24-14-16-28-17-15-24/h18,23H,1-9,11-17H2
InChIKeyDMUZFIHXZNKXQH-UHFFFAOYSA-N
XLogP2.04
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[3-cyanopropyl(piperidin-4-yl)carbamoyl]cyclohexyl] morpholine-4-carboxylate?
The IUPAC name of [1-[3-cyanopropyl(piperidin-4-yl)carbamoyl]cyclohexyl] morpholine-4-carboxylate (CID 90924813) is [1-[3-cyanopropyl(piperidin-4-yl)carbamoyl]cyclohexyl] morpholine-4-carboxylate.
What is the SMILES notation for [1-[3-cyanopropyl(piperidin-4-yl)carbamoyl]cyclohexyl] morpholine-4-carboxylate?
The canonical SMILES for [1-[3-cyanopropyl(piperidin-4-yl)carbamoyl]cyclohexyl] morpholine-4-carboxylate is N#CCCCN(C(=O)C1(OC(=O)N2CCOCC2)CCCCC1)C1CCNCC1.
What is the InChIKey of [1-[3-cyanopropyl(piperidin-4-yl)carbamoyl]cyclohexyl] morpholine-4-carboxylate?
The InChIKey is DMUZFIHXZNKXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O4/c22-10-4-5-13-25(18-6-11-23-12-7-18)19(26)21(8-2-1-3-9-21)29-20(27)24-14-16-28-17-15-24/h18,23H,1-9,11-17H2.
What are the key properties of [1-[3-cyanopropyl(piperidin-4-yl)carbamoyl]cyclohexyl] morpholine-4-carboxylate?
[1-[3-cyanopropyl(piperidin-4-yl)carbamoyl]cyclohexyl] morpholine-4-carboxylate has a molecular weight of 406.53 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-cyanopropyl(piperidin-4-yl)carbamoyl]cyclohexyl] morpholine-4-carboxylate is sourced from PubChem (CID 90924813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).